CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110099_p0 (10891)

Formula C₂₁H₃₆Cl₂N₄

MW 415.45

InChIKey XABIADSWBZBAMY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.365

PSA 12.96

MR 122.111

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.80881

PM7_Total_Energy_ev -4343.20161

PM7_Electronic_Energy_ev -39998.22159

PM7_Dipole_Debye 3.83893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 433.92

PM7_COSMO_Volue_cubic_ang 559.98

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 2.6466443346999626

OPENEYE_Name ~{N}-[2-(3,4-dichlorophenyl)ethyl]-~{N},~{N}'-dimethyl-~{N}'-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]ethane-1,2-diamine

SMILES c1cc(c(cc1CCN(C)CCN(C)CCN(C)CCN2CCCC2)Cl)Cl

Canonical_SMILES CN(CCN(CCN1CCCC1)C)CCN(CCc1ccc(c(c1)Cl)Cl)C

InChI 1/C21H36Cl2N4/c1-24(11-8-19-6-7-20(22)21(23)18-19)12-13-25(2)14-15-26(3)16-17-27-9-4-5-10-27/h6-7,18H,4-5,8-17H2,1-3H3

InChI_3D 1S/C21H36Cl2N4/c1-24(11-8-19-6-7-20(22)21(23)18-19)12-13-25(2)14-15-26(3)16-17-27-9-4-5-10-27/h6-7,18H,4-5,8-17H2,1-3H3

AuxInfo 1/0/N:11,13,12,7,8,1,2,14,9,10,16,18,20,21,19,17,15,3,4,5,6,26,27,23,25,24,22/E:(4,5)(9,10)/rA:63cCCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;;s4;;s14;s15;;;s18;s19;s9s10s15;s11s16s18;s12s17s19;s13s20s21;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:6.563,1.0506,0;6.5689,.0506,0;4.8279,1.0453,0;5.6969,1.5505,0;5.6999,-.4546,0;4.825,.0402,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.5576,5.0519,0;-.3706,5.0413,0;3.0905,7.0466,0;5.6954,2.5505,0;.4993,2.5426,0;5.6939,3.5505,0;.4977,3.5426,0;4.8256,5.0492,0;1.3615,5.0439,0;3.9588,5.5479,0;2.2267,5.5452,0;.5008,1.5426,0;5.6924,4.5505,0;.4962,4.5426,0;3.092,6.0466,0;5.7058,-1.4546,0;3.9605,-.4624,0;6.9953,1.3019,0;7.003,-.1975,0;4.3949,1.2953,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;6.307,5.4845,0;6.8083,4.6192,0;6.9903,5.3025,0;-.1212,5.4747,0;-.6199,4.6079,0;-.804,5.2906,0;2.5905,7.0458,0;3.5905,7.0473,0;3.0897,7.5466,0;5.1954,2.5498,0;6.1954,2.5513,0;-.0007,2.5418,0;.9993,2.5434,0;5.1939,3.5498,0;6.1939,3.5513,0;.9977,3.5434,0;-.0023,3.5418,0;5.0749,5.4826,0;4.5762,4.6158,0;1.1108,5.4766,0;1.6121,4.6113,0;3.7094,5.1145,0;4.2081,5.9813,0;1.9761,5.9779,0;2.4774,5.1126,0;

Duplicates CHEMBL110099_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110099_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110099_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110099_p0.sdf

Formula	C₂₁H₃₆Cl₂N₄
MW	415.45
InChIKey	XABIADSWBZBAMY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.365
PSA	12.96
MR	122.111
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.80881
PM7_Total_Energy_ev	-4343.20161
PM7_Electronic_Energy_ev	-39998.22159
PM7_Dipole_Debye	3.83893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	433.92
PM7_COSMO_Volue_cubic_ang	559.98
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	2.6466443346999626
OPENEYE_Name	~{N}-[2-(3,4-dichlorophenyl)ethyl]-~{N},~{N}'-dimethyl-~{N}'-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]ethane-1,2-diamine
SMILES	c1cc(c(cc1CCN(C)CCN(C)CCN(C)CCN2CCCC2)Cl)Cl
Canonical_SMILES	CN(CCN(CCN1CCCC1)C)CCN(CCc1ccc(c(c1)Cl)Cl)C
InChI	1/C21H36Cl2N4/c1-24(11-8-19-6-7-20(22)21(23)18-19)12-13-25(2)14-15-26(3)16-17-27-9-4-5-10-27/h6-7,18H,4-5,8-17H2,1-3H3
InChI_3D	1S/C21H36Cl2N4/c1-24(11-8-19-6-7-20(22)21(23)18-19)12-13-25(2)14-15-26(3)16-17-27-9-4-5-10-27/h6-7,18H,4-5,8-17H2,1-3H3
AuxInfo	1/0/N:11,13,12,7,8,1,2,14,9,10,16,18,20,21,19,17,15,3,4,5,6,26,27,23,25,24,22/E:(4,5)(9,10)/rA:63cCCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;;s4;;s14;s15;;;s18;s19;s9s10s15;s11s16s18;s12s17s19;s13s20s21;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:6.563,1.0506,0;6.5689,.0506,0;4.8279,1.0453,0;5.6969,1.5505,0;5.6999,-.4546,0;4.825,.0402,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.5576,5.0519,0;-.3706,5.0413,0;3.0905,7.0466,0;5.6954,2.5505,0;.4993,2.5426,0;5.6939,3.5505,0;.4977,3.5426,0;4.8256,5.0492,0;1.3615,5.0439,0;3.9588,5.5479,0;2.2267,5.5452,0;.5008,1.5426,0;5.6924,4.5505,0;.4962,4.5426,0;3.092,6.0466,0;5.7058,-1.4546,0;3.9605,-.4624,0;6.9953,1.3019,0;7.003,-.1975,0;4.3949,1.2953,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;6.307,5.4845,0;6.8083,4.6192,0;6.9903,5.3025,0;-.1212,5.4747,0;-.6199,4.6079,0;-.804,5.2906,0;2.5905,7.0458,0;3.5905,7.0473,0;3.0897,7.5466,0;5.1954,2.5498,0;6.1954,2.5513,0;-.0007,2.5418,0;.9993,2.5434,0;5.1939,3.5498,0;6.1939,3.5513,0;.9977,3.5434,0;-.0023,3.5418,0;5.0749,5.4826,0;4.5762,4.6158,0;1.1108,5.4766,0;1.6121,4.6113,0;3.7094,5.1145,0;4.2081,5.9813,0;1.9761,5.9779,0;2.4774,5.1126,0;
Duplicates	CHEMBL110099_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110099_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110099_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110099_p0.sdf